ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate

C19H26N4O4 — CID 10643137

IUPACethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C19H26N4O4/c1-5-26-16(24)12-15-21-17(23-22-15)14(11-13-9-7-6-8-10-13)20-18(25)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,25)(H,21,22,23)/t14-/m0/s1
InChIKeyCTTCSHXBGBJJNV-AWEZNQCLSA-N
MW374.44 g/mol
LogP2.72
Rot. Bonds7

About ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 10643137) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID10643137
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nameethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C19H26N4O4/c1-5-26-16(24)12-15-21-17(23-22-15)14(11-13-9-7-6-8-10-13)20-18(25)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,25)(H,21,22,23)/t14-/m0/s1
InChIKeyCTTCSHXBGBJJNV-AWEZNQCLSA-N
XLogP2.72
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate (CID 10643137) is ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n[nH]1.
What is the InChIKey of ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is CTTCSHXBGBJJNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-5-26-16(24)12-15-21-17(23-22-15)14(11-13-9-7-6-8-10-13)20-18(25)27-19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,25)(H,21,22,23)/t14-/m0/s1.
What are the key properties of ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 374.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 10643137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).